Induced Fit Docking Service
Induced Fit Docking In semi-flexible docking, ligands are allowed to undergo certain conformational changes.CD ComputaBio's Induced Fit Docking service provides specialized services to accurately model these interactions and conformational changes. This service provides researchers with insight into how small molecules bind to their protein targets.
What is Induced Fit Docking?
Induced fit docking takes into account the conformational changes that occur in protein receptor and ligand molecules upon binding and is a method used in molecular docking to account for the dynamic nature of protein-ligand interactions. In induced fit docking, the conformational space of proteins and ligands is fully explored to capture dynamic interactions and ultimately optimize binding poses. Induced fit docking provides valuable insights into the binding mechanism by considering conformational changes of proteins and ligands, and contributes to the understanding of conformational-efficacy relationships for drug discovery and design.
Figure 1. Induced Fit Docking Service. (Ireoluwa Yinka J, et al., 2020)
Advantages of Induced Fit Docking
Consider protein flexibility: Induced fit docking provides valuable insights into the binding mechanism by considering conformational changes of proteins and ligands
Enhanced Binding Prediction: Induced fit docking can more accurately predict the binding affinity of complex and ligands.
Our Service
The induced fit docking service represents a cutting-edge approach that offers substantial support in the realms of drug design as well as molecular interaction research. Our team of proficient experts possess profound knowledge and experience within this domain, guaranteeing precise and dependable outcomes.
Induced Fit Docking Simulation
CD ComputaBio carry out calculations by making use of the supplied ligand and a diverse range of protein datasets. The software we utilize has the capacity to mimic the dynamic conformational alterations that proteins undergo when a ligand binds to them. After the docking process reaches its conclusion, we conduct a meticulous analysis of the binding interactions occurring between the ligand and the protein. In addition, we furnish comprehensive reports along with visual representations. These are designed to assist you in fully grasping the molecular fundamentals underlying the binding phenomenon.
Trajectory Analysis
- Stability Analysis Service: RMSD,RMSF Analysis Service
- Interaction Analysis: Hydrogen Bond Interaction Analysis Service, Hydrophobic Interaction Analysis Service
- Binding Free Energy Analysis Service
- Binding Mode Analysis Services
Applications of Induced Fit Docking
Induced Fit Docking Service offers extensive applications in the field of molecular biology and drug discovery. It plays a crucial role in understanding and predicting molecular interactions, which is essential for various research and development processes. Induced Fit Docking Service is suitable for the following systems:
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CD ComputaBio's induced fit docking service is the primary method used in structure-based drug design. This technology is to place the ligand molecule in the position of the active site of the receptor molecule, and then in real time according to the principles of geometric complementation, energy complementation and chemical environment complementarity. For inquiries or to schedule a consultation, please contact us.
References:
- Ireoluwa Yinka J, Temidayo Olamide A, Ahmeedah Ololade A, et al. Virtual Screening and Elucidation of Putative Binding Mode for Small Molecule Antagonist of BCL2 BH4 Domain. BioRxiv, 2020: 2020.07. 29.226308.
- Kumavath R, Azad M, Devarapalli P, et al. Novel aromatase inhibitors selection using induced fit docking and extra precision methods: Potential clinical use in ER-alpha-positive breast cancer. Bioinformation, 2016, 12(6): 324.
* For Research Use Only.
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